[(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate

C50H44ClN3O8 — CID 137444791

About [(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate

[(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate (PubChem CID 137444791) has the molecular formula C50H44ClN3O8 and a molecular weight of 850.37 g/mol. Its IUPAC name is [(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate
• PubChem CID: 137444791
• Molecular Formula: C50H44ClN3O8
• Molecular Weight: 850.37 g/mol
• Exact Mass: 849.28
• IUPAC Name: [(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate
• SMILES: COc1cc2c3cc1Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CCN1C)Oc1c(OC(=O)c4ccccc4)c(OC)cc4c1[C@H](C3)N(CC4)N2C(=O)c1ccccc1Cl
• InChI: InChI=1S/C50H44ClN3O8/c1-52-20-18-31-24-41(57-2)44-27-36(31)39(52)22-29-14-16-34(17-15-29)60-43-26-33-23-40-46-32(25-45(59-4)47(48(46)61-44)62-50(56)30-10-6-5-7-11-30)19-21-53(40)54(38(33)28-42(43)58-3)49(55)35-12-8-9-13-37(35)51/h5-17,24-28,39-40H,18-23H2,1-4H3/t39-,40-/m0/s1
• InChIKey: RDUPGTWKMNCONN-ZAQUEYBZSA-N
• XLogP: 9.97
• TPSA: 99.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.37
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate?

The IUPAC name of [(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate (CID 137444791) is [(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate.

What is the SMILES notation for [(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate?

The canonical SMILES for [(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate is COc1cc2c3cc1Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CCN1C)Oc1c(OC(=O)c4ccccc4)c(OC)cc4c1[C@H](C3)N(CC4)N2C(=O)c1ccccc1Cl.

What is the InChIKey of [(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate?

The InChIKey is RDUPGTWKMNCONN-ZAQUEYBZSA-N. The full InChI is InChI=1S/C50H44ClN3O8/c1-52-20-18-31-24-41(57-2)44-27-36(31)39(52)22-29-14-16-34(17-15-29)60-43-26-33-23-40-46-32(25-45(59-4)47(48(46)61-44)62-50(56)30-10-6-5-7-11-30)19-21-53(40)54(38(33)28-42(43)58-3)49(55)35-12-8-9-13-37(35)51/h5-17,24-28,39-40H,18-23H2,1-4H3/t39-,40-/m0/s1.

What are the key properties of [(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate?

[(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate has a molecular weight of 850.37 g/mol, XLogP of 9.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate is sourced from PubChem (CID 137444791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).